1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 31377
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: B1(c2n(ncc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1nccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h6-7H,1-5H3
• InChIKey: HLXOVAMYQUFLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole; 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Methyl-1H-pyrazole-5-boronic acid, pinacol ester; 2-(1-Methyl-1H-pyrazol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazole; 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester; 1-METHYL-1H-PYRAZOLE-5-BORONIC ACID PINACOL ESTER; 1-甲基-1H-吡唑-5-硼酸频哪酯; 1-甲基-5-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑; 1-甲基-1H-吡唑-5-硼酸频哪醇酯

Database IDs

• CAS Number: 847818-74-0
• MDL Number: MFCD05861380
• PubChem SID: 160994684
• PubChem CID: 4912908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1169877
• LogD (pH = 7.4): 2.1169999
• Log P: 2.117
• Molar Refractivity: 63.8698 cm^3
• Polarizability: 22.579247 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C; 67-71 °C; 67-71°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H17BN2O2

DETAILS

Sigma Aldrich - 698628

Packaging
1, 5 g in glass bottle
Application
Reagent used for the stereoselective preparation of N-[1-(cyanomethylaminocarbonyl)-2-arylethyl]arylamides used as Cathepsin inhibitors